5Y3U

NMR-Based Model of the 22 Amino Acid Peptide in Polysialyltransferase Domain (PSTD) of the Polysialyltransferase ST8Sia IV in the Presence of Polysialic Acid (PolySia)

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H NOESY	1 mM PSTD-22AA-PolySia, 0.25 mM PolySia, 40 v/v ethyl group deuterated trifluoroethanol-d5	trifluoroethanol/water	0	6.7	1 atm	298	Agilent DD2 800
2	2D 1H-1H TOCSY	1 mM PSTD-22AA-PolySia, 0.25 mM PolySia, 40 v/v ethyl group deuterated trifluoroethanol-d5	trifluoroethanol/water	0	6.7	1 atm	298	Agilent DD2 800
3	2D 1H-15N HSQC	1 mM PSTD-22AA-PolySia, 0.25 mM PolySia, 40 v/v ethyl group deuterated trifluoroethanol-d5	trifluoroethanol/water	0	6.7	1 atm	298	Agilent DD2 800
4	2D 1H-13C HSQC	1 mM PSTD-22AA-PolySia, 0.25 mM PolySia, 40 v/v ethyl group deuterated trifluoroethanol-d5	trifluoroethanol/water	0	6.7	1 atm	298	Agilent DD2 800

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Agilent	DD2	800

NMR Refinement
Method	Details	Software
simulated annealing		CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (medoid)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	data analysis	Analysis		CCPN
3	structure calculation	ARIA		Linge, O'Donoghue and Nilges
4	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.